3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C15H20ClFN2O2 — CID 124612980

IUPAC3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNC[C@@H]1CCN(C(=O)CCOc2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H20ClFN2O2/c1-18-9-11-4-6-19(10-11)15(20)5-7-21-14-3-2-12(17)8-13(14)16/h2-3,8,11,18H,4-7,9-10H2,1H3/t11-/m0/s1
InChIKeyRXUYSOAXLMPOSH-NSHDSACASA-N
MW314.79 g/mol
LogP2.32
Rot. Bonds6

About 3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 124612980) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID124612980
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNC[C@@H]1CCN(C(=O)CCOc2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H20ClFN2O2/c1-18-9-11-4-6-19(10-11)15(20)5-7-21-14-3-2-12(17)8-13(14)16/h2-3,8,11,18H,4-7,9-10H2,1H3/t11-/m0/s1
InChIKeyRXUYSOAXLMPOSH-NSHDSACASA-N
XLogP2.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606
4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124612549
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538684
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 125146147
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119538683
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323
3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
CID 166254986
3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55774343
3-(4-fluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395905
4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124685926
(2-chloro-4-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55173736
3-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647198

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 124612980) is 3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNC[C@@H]1CCN(C(=O)CCOc2ccc(F)cc2Cl)C1.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is RXUYSOAXLMPOSH-NSHDSACASA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-18-9-11-4-6-19(10-11)15(20)5-7-21-14-3-2-12(17)8-13(14)16/h2-3,8,11,18H,4-7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 314.79 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124612980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).